On the vibration–rotational energy levels of the hydrogen molecular ion HD+

1985 ◽  
Vol 63 (9) ◽  
pp. 1201-1204 ◽  
Author(s):  
L. Wolniewicz ◽  
J. D. Poll
Keyword(s):  
Diatomic Molecules ◽  
Energy Levels ◽  
Rotational Energy ◽  
New Method ◽  
Dissociation Limit ◽  
Radiative Effects ◽  
Vibrational States ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion ◽  
Quantum Numbers

A new method for calculating vibration–rotational energies of diatomic molecules is discussed and applied to the case of HD+. This method is designed to obtain accurate results for all vibrational states including those close to the dissociation limit. Nonadiabatic, relativistic, and radiative effects are taken into account for all the bound vibrational states with rotational quantum numbers J ≤ 5; the estimated accuracy is of the order of 0.001 cm−1.

THE ROTATIONAL ENERGY LEVELS OF DIATOMIC MOLECULES IN 4Σ ELECTRONIC STATES

1962 ◽  
Vol 40 (5) ◽  
pp. 598-606 ◽  
Author(s):  
Jon T. Hougen
Keyword(s):  
Experimental Data ◽  
Diatomic Molecules ◽  
Energy Levels ◽  
Electronic States ◽  
Rotational Energy

Expressions are derived for the rotational energy levels of diatomic molecules in 4Σ states. These expressions contain two rho-type doubling parameters (γ's), and thus differ from earlier expressions which contain only one such parameter. The new expressions are in better agreement with the experimental data, though some discrepancy still exists.

scholarly journals Computational study of the rovibrational spectrum of H2O-HF

2021 ◽  
Author(s):  
Dominika VIGLASKA ◽  
Xiao-Gang Wang ◽  
Tucker CARRINGTON ◽  
David Tew
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Computational Study ◽  
Energy Levels ◽  
Dissociation Limit ◽  
Lanczos Algorithm ◽  
Vibrational States

In this paper we report rovibrational energy levels, transition frequencies, and intensities computed for H2O-HF using a new ab initio potential energy surface and compare with available experimental data. We use the rigid monomer approximation. A G4 symmetry-adapted Lanczos algorithm and an uncoupled product basis are employed. The rovibrational levels are computed up to J = 4. The new analytic 9-D potential is �t to 39771 counterpoise corrected CCSD(T)(F12*)/augcc- pVTZ energies and reduces to the sum of uncoupled H2O and HF potentials in the dissociation limit. On the new potential better agreement with experiment is obtained by re-assigning the R(1) transitions of two vibrational states.

Rotational energy of the hydrogen molecular ion in a magnetic field

1983 ◽  
Vol 28 (4) ◽  
pp. 2059-2064 ◽  
Author(s):  
Sergio A. Maluendes ◽  
Francisco M. Fernández ◽  
Eduardo A. Castro
Keyword(s):  
Magnetic Field ◽  
Rotational Energy ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion

The influence of environment upon the spectra of molecules in liquids and crystals

1960 ◽  
Vol 255 (1280) ◽  
pp. 5-21 ◽  
Keyword(s):  
Ground State ◽  
Electronic Excitation ◽  
Energy Levels ◽  
Rotational Energy ◽  
Intermolecular Distance ◽  
Pressure Broadening ◽  
Basic Difference ◽  
Solid States ◽  
Quantum Numbers ◽  
Electronic Ground

The effect on the spectrum of a molecule of the environment in which it is located depends upon the changes which the surroundings produce in the electronic, vibrational, rotational and nuclear energies of the upper and lower states of the molecule. Studies of the influence of environment in the gaseous, liquid or solid states can thus be made by any of the appropriate techniques listed in table 1, and it is clearly desirable in studying any one system to use as many different techniques as possible. A basic difference between the effect of environment on electronic and vibra­tional energy levels arises from the very much greater overlap of electron density with the environment that results from electronic excitation. Hence while for the consideration of changes which arise in the vibrational spectrum it is adequate to consider only the distortion of the curve relating the interaction energy to the intermolecular distance in the electronic ground state, for electronic spectra, how­ever, the changes in the potential curves in both upper and lower states must clearly be taken into account. Collisions between molecules in gases lead to the broadening of rotational energy levels, and much useful information on inter­molecular force fields has resulted from observations on pressure broadening of pure rotational lines in the microwave region. Both self-broadening and broadening by different foreign gases have been studied as well as the dependence of line half­width Δ v 1/2 on the rotational quantum numbers J and K (Townes & Schawlow 1955).

scholarly journals Vibrational States of the Hydrogen Molecular Ion

1960 ◽  
Vol 119 (3) ◽  
pp. 1025-1027 ◽  
Author(s):  
Stanley Cohen ◽  
John R. Hiskes ◽  
Robert J. Riddell
Keyword(s):  
Vibrational States ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion

TRIPLET-STATE ROTATIONAL ENERGY LEVELS FOR NEAR-SYMMETRIC ROTOR MOLECULES OF SYMMETRY C2v, D2, AND D2h

1967 ◽  
Vol 45 (3) ◽  
pp. 1363-1387 ◽  
Author(s):  
F. Creutzberg ◽  
J. T. Hougen
Keyword(s):  
Energy Levels ◽  
Rotational Energy ◽  
Polyatomic Molecules ◽  
Spin Splitting ◽  
Triplet States ◽  
Quantum Numbers ◽  
Symmetric Rotor ◽  
Symmetry Species ◽  
Definition Of ◽  
Second Order Perturbation Theory

The ideas involved in Hund's coupling cases for diatomic molecules are extended to allow the definition of three coupling cases, (a), (ab), and (b), for the triplet states of orthorhombic polyatomic molecules. Case (a) is dealt with by second-order perturbation theory. Case (b) has recently been discussed by Raynes. Case (ab), which can be subdivided into types I, II, and III, is studied by examining the results of numerical calculations for selected values of the rotational constants, rotational quantum numbers, and spin-splitting parameters for a near-prolate rotor. The assignment of symmetry species to the various spin-rotational functions under consideration is described.

H218O: line positions and intensities between 9500 and 11 500 cm−1. The (041), (220), (121), (300), (201), (102), and (003) interacting states

1987 ◽  
Vol 65 (7) ◽  
pp. 777-789 ◽  
Author(s):  
J. -P. Chevillard ◽  
J. -Y. Mandin ◽  
J.-M. Flaud ◽  
C. Camy-Peyret
Keyword(s):  
Fourier Transform ◽  
Water Vapor ◽  
Energy Levels ◽  
Rotational Energy ◽  
Fourier Transform Spectrometer ◽  
Vibrational States ◽  
Line Intensities ◽  
Line Positions ◽  
Average Uncertainty

The spectrum of 18O-enriched water vapor has been recorded between 9500 and 11 500 cm−1, with the aid of a Fourier-transform spectrometer. Its analysis has allowed the determination of 419 accurate rotational energy levels belonging to seven interacting vibrational states of H218O: (041), (220), (121), (300), (201), (102), and (003). Moreover, 622 line intensities belonging to the 4ν2 + ν3, 2ν1 + 2ν2, ν1 + 2ν2 + ν3, 3ν1, 2ν1 + ν3, ν1 + 2ν3, and 3ν3 bands have been measured with an average uncertainty of 6%.

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